1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea

C22H33N5O3 — CID 155064653

IUPAC1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea
SMILES[H]/N=C(\C1=CC(C(C)C)=C(O)CC1O)N(C(N)=O)C1C=CC(CN2CCNCC2)=CC1
InChIInChI=1S/C22H33N5O3/c1-14(2)17-11-18(20(29)12-19(17)28)21(23)27(22(24)30)16-5-3-15(4-6-16)13-26-9-7-25-8-10-26/h3-5,11,14,16,20,23,25,28-29H,6-10,12-13H2,1-2H3,(H2,24,30)/b23-21+
InChIKeyCIHGBSQUOPNNJY-XTQSDGFTSA-N
MW415.54 g/mol
LogP1.66
Rot. Bonds5

About 1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea

1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea (PubChem CID 155064653) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea.

Molecular Properties

Compound Name1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea
PubChem CID155064653
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea
SMILES[H]/N=C(\C1=CC(C(C)C)=C(O)CC1O)N(C(N)=O)C1C=CC(CN2CCNCC2)=CC1
InChIInChI=1S/C22H33N5O3/c1-14(2)17-11-18(20(29)12-19(17)28)21(23)27(22(24)30)16-5-3-15(4-6-16)13-26-9-7-25-8-10-26/h3-5,11,14,16,20,23,25,28-29H,6-10,12-13H2,1-2H3,(H2,24,30)/b23-21+
InChIKeyCIHGBSQUOPNNJY-XTQSDGFTSA-N
XLogP1.66
TPSA125.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
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5-(piperazin-1-ylmethyl)-4-propan-2-ylpyrimidin-2-amine
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CID 119906169
2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
CID 117425704
1-[(2,3-dimethyl-5-propan-2-ylphenyl)methyl]piperazine
CID 117368977
[(2R)-1-(4-propan-2-ylphenyl)piperazin-2-yl]methanol
CID 138530480
2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide
CID 105351905
2-(4-piperazin-1-ylphenyl)propanamide
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2-piperazin-1-ylbutanimidamide
CID 54261988
2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride
CID 117046322

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea?
The IUPAC name of 1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea (CID 155064653) is 1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea.
What is the SMILES notation for 1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea?
The canonical SMILES for 1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea is [H]/N=C(\C1=CC(C(C)C)=C(O)CC1O)N(C(N)=O)C1C=CC(CN2CCNCC2)=CC1.
What is the InChIKey of 1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea?
The InChIKey is CIHGBSQUOPNNJY-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-14(2)17-11-18(20(29)12-19(17)28)21(23)27(22(24)30)16-5-3-15(4-6-16)13-26-9-7-25-8-10-26/h3-5,11,14,16,20,23,25,28-29H,6-10,12-13H2,1-2H3,(H2,24,30)/b23-21+.
What are the key properties of 1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea?
1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea has a molecular weight of 415.54 g/mol, XLogP of 1.66, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea is sourced from PubChem (CID 155064653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).